CID 13310

1886-45-9

Structural Information

Molecular Formula
C19H23NS
SMILES
CN(C)CCCC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C19H23NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3
InChIKey
UTAPTDWKRLVUMP-UHFFFAOYSA-N
Compound name
3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

297.15512 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16240 168.8
[M+Na]+ 320.14434 173.4
[M-H]- 296.14784 175.7
[M+NH4]+ 315.18894 186.1
[M+K]+ 336.11828 173.1
[M+H-H2O]+ 280.15238 163.4
[M+HCOO]- 342.15332 184.2
[M+CH3COO]- 356.16897 179.2
[M+Na-2H]- 318.12979 172.2
[M]+ 297.15457 168.6
[M]- 297.15567 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe